N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide

C22H40N6O2 — CID 25296508

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCCN1CCC[C@H]1CN(CC1CCN(CCOC)CC1)C(=O)CCCn1cncn1
InChIInChI=1S/C22H40N6O2/c1-3-26-10-4-6-21(26)17-27(22(29)7-5-11-28-19-23-18-24-28)16-20-8-12-25(13-9-20)14-15-30-2/h18-21H,3-17H2,1-2H3/t21-/m0/s1
InChIKeyQIEHICOYSLJOML-NRFANRHFSA-N
MW420.60 g/mol
LogP1.73
Rot. Bonds12

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 25296508) has the molecular formula C22H40N6O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID25296508
Molecular FormulaC22H40N6O2
Molecular Weight420.60 g/mol
Exact Mass420.32
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCCN1CCC[C@H]1CN(CC1CCN(CCOC)CC1)C(=O)CCCn1cncn1
InChIInChI=1S/C22H40N6O2/c1-3-26-10-4-6-21(26)17-27(22(29)7-5-11-28-19-23-18-24-28)16-20-8-12-25(13-9-20)14-15-30-2/h18-21H,3-17H2,1-2H3/t21-/m0/s1
InChIKeyQIEHICOYSLJOML-NRFANRHFSA-N
XLogP1.73
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 25296508) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide is CCN1CCC[C@H]1CN(CC1CCN(CCOC)CC1)C(=O)CCCn1cncn1.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is QIEHICOYSLJOML-NRFANRHFSA-N. The full InChI is InChI=1S/C22H40N6O2/c1-3-26-10-4-6-21(26)17-27(22(29)7-5-11-28-19-23-18-24-28)16-20-8-12-25(13-9-20)14-15-30-2/h18-21H,3-17H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 420.60 g/mol, XLogP of 1.73, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 25296508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).